smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[NH+]1CCN(c2nc(NCCc3ccc(O)cc3)[nH+]c(N(C)CCCc3ccc(Cl)cc3)n2)CC1	ZINC000013492580	561716346	/nfs/dbraw/zinc/71/63/46/561716346.db2.gz	HNVSYWQLOXQNOA-UHFFFAOYSA-N	2	2	522.097	4.262	1	30		KIEFLP
N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2Cc3ccccc3CN(Cc3cc(F)cc(F)c3F)C2=O)cc1	ZINC000013589490	561721382	/nfs/dbraw/zinc/72/13/82/561721382.db2.gz	SSYAXKLPIZZQEY-MHZLTWQESA-N	2	2	515.539	4.464	1	30		KIEFLP
CC(C)C[C@H](C(=O)NO)C(=O)N(CCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)CC(C)C	ZINC000022448107	561758997	/nfs/dbraw/zinc/75/89/97/561758997.db2.gz	LDKKRATYQJWGNE-AREMUKBSSA-N	2	2	575.198	4.350	1	30		KIEFLP
CC(C)C[C@H](C(=O)NO)C(=O)N(CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)CC(C)C	ZINC000022448107	561758996	/nfs/dbraw/zinc/75/89/96/561758996.db2.gz	LDKKRATYQJWGNE-AREMUKBSSA-N	2	2	575.198	4.350	1	30		KIEFLP
CC(C)C[C@@H](C(=O)NO)C(=O)N(CCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)CC(C)C	ZINC000022782446	561759552	/nfs/dbraw/zinc/75/95/52/561759552.db2.gz	LDKKRATYQJWGNE-SANMLTNESA-N	2	2	575.198	4.350	1	30		KIEFLP
CC(C)C[C@@H](C(=O)NO)C(=O)N(CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)CC(C)C	ZINC000022782446	561759550	/nfs/dbraw/zinc/75/95/50/561759550.db2.gz	LDKKRATYQJWGNE-SANMLTNESA-N	2	2	575.198	4.350	1	30		KIEFLP
CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccc(OCC[NH+]4CCCCC4)cc3)CC2)cc1	ZINC000026476514	561791048	/nfs/dbraw/zinc/79/10/48/561791048.db2.gz	GQEYBNSJJQDDLY-UHFFFAOYSA-N	2	2	573.756	4.044	1	30		KIEFLP
CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1	ZINC000026997473	561833523	/nfs/dbraw/zinc/83/35/23/561833523.db2.gz	ROFGUUIGELBBOO-VCXVHRGASA-N	2	2	667.880	4.255	1	30		KIEFLP
CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1	ZINC000026997473	561833522	/nfs/dbraw/zinc/83/35/22/561833522.db2.gz	ROFGUUIGELBBOO-VCXVHRGASA-N	2	2	667.880	4.255	1	30		KIEFLP
CCN(CC)c1ccc(/C=[NH+]/CCC[NH2+]CC[NH2+]CCC/[NH+]=C/c2ccc(N(CC)CC)cc2O)c(O)c1	ZINC000027437694	561860402	/nfs/dbraw/zinc/86/04/02/561860402.db2.gz	PSUUHDUOFOKVGZ-IENBMRAWSA-N	4	2	524.754	4.288	1	30		KIEFLP
[NH2+]=C(NCc1ccco1)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NCc2ccco2)c2ccccc12	ZINC000027559186	561870213	/nfs/dbraw/zinc/87/02/13/561870213.db2.gz	YETMVXHVUIZJAT-WMFSDKRHSA-N	2	2	506.570	4.475	1	30		KIEFLP
[NH2+]=C(NCc1ccncc1)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NCc2ccncc2)c2ccccc12	ZINC000027559750	561870473	/nfs/dbraw/zinc/87/04/73/561870473.db2.gz	FGDQOBJMLURSPS-RIOOQTRLSA-N	2	2	528.624	4.079	1	30		KIEFLP
[NH2+]=C(NCc1ccccn1)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NCc2ccccn2)c2ccccc12	ZINC000027560246	561870588	/nfs/dbraw/zinc/87/05/88/561870588.db2.gz	JWGOARALWPLXCC-RIOOQTRLSA-N	2	2	528.624	4.079	1	30		KIEFLP
[NH2+]=C(NCc1cccnc1)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NCc2cccnc2)c2ccccc12	ZINC000027560248	561870631	/nfs/dbraw/zinc/87/06/31/561870631.db2.gz	MYGMQXZMFRFKGZ-RIOOQTRLSA-N	2	2	528.624	4.079	1	30		KIEFLP
N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2Cc3ccccc3CN(Cc3cc(F)cc(F)c3F)C2=O)cc1	ZINC000027868820	561888003	/nfs/dbraw/zinc/88/80/03/561888003.db2.gz	SSYAXKLPIZZQEY-HHHXNRCGSA-N	2	2	515.539	4.464	1	30		KIEFLP
O=C(CCCCCCC(=O)NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC(c1ccccc1)c1ccccc1)NO	ZINC000029054958	561994861	/nfs/dbraw/zinc/99/48/61/561994861.db2.gz	OVXLBVVZSHGJRO-UHFFFAOYSA-N	3	2	553.792	4.110	1	30		KIEFLP
CCCCCCCCNC(=O)N1CCC(Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(N)[nH+]c3)cc2)CC1	ZINC000038155212	562067986	/nfs/dbraw/zinc/06/79/86/562067986.db2.gz	DITLKAVAKWGCTE-MHZLTWQESA-N	2	2	540.753	4.182	1	30		KIEFLP
CN(C)CCNC(=[NH2+])c1ccc2cc(-c3ccc(Oc4ccc(C(=[NH2+])NCC[NH+](C)C)cc4)cc3)[nH]c2c1	ZINC000045366626	562662113	/nfs/dbraw/zinc/66/21/13/562662113.db2.gz	VONBUAGYAZLFEO-UHFFFAOYSA-N	3	2	511.674	4.161	1	30		KIEFLP
CN(C)CCNC(=[NH2+])c1ccc(Oc2ccc(-c3cc4ccc(C(=[NH2+])NCC[NH+](C)C)cc4[nH]3)cc2)cc1	ZINC000045366626	562662112	/nfs/dbraw/zinc/66/21/12/562662112.db2.gz	VONBUAGYAZLFEO-UHFFFAOYSA-N	3	2	511.674	4.161	1	30		KIEFLP
C[NH+](C)CCNC(=[NH2+])c1ccc(Oc2ccc(-c3cc4ccc(C(=[NH2+])NCC[NH+](C)C)cc4[nH]3)cc2)cc1	ZINC000045366626	562662111	/nfs/dbraw/zinc/66/21/11/562662111.db2.gz	VONBUAGYAZLFEO-UHFFFAOYSA-N	4	2	511.674	4.161	1	30		KIEFLP
Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c1[nH+]ccc2N1CCC(C(=O)N2CC[NH+](C)CC2)CC1	ZINC000049793668	562685061	/nfs/dbraw/zinc/68/50/61/562685061.db2.gz	RCAXJYSRJFGCEJ-MIXAMLLLSA-N	2	2	620.714	4.219	1	30		KIEFLP
COc1ccc2[nH]c([NH+]=C3NC4(c5ccccc5)NC(=[NH+]c5nc6cc(OC)ccc6[nH]5)NC4(c4ccccc4)N3)nc2c1	ZINC000051042289	562695870	/nfs/dbraw/zinc/69/58/70/562695870.db2.gz	RPKYOBOPPZWYGK-UHFFFAOYSA-N	2	2	584.644	4.223	1	30		KIEFLP
COc1cccc(C23NC(=[NH+]c4nc5ccccc5[nH]4)NC2(c2cccc(OC)c2)NC(=[NH+]c2nc4ccccc4[nH]2)N3)c1	ZINC000053151179	562696302	/nfs/dbraw/zinc/69/63/02/562696302.db2.gz	QMMWTHVKIVTNRU-UHFFFAOYSA-N	2	2	584.644	4.223	1	30		KIEFLP
Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12	ZINC000053293720	562697222	/nfs/dbraw/zinc/69/72/22/562697222.db2.gz	XCUBPDUKAWXPCB-UHFFFAOYSA-N	2	2	561.608	4.424	1	30		KIEFLP
CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1	ZINC000058599816	562700817	/nfs/dbraw/zinc/70/08/17/562700817.db2.gz	ROFGUUIGELBBOO-SDZVROEXSA-N	2	2	667.880	4.255	1	30		KIEFLP
CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc(C#N)cc1	ZINC000058599816	562700816	/nfs/dbraw/zinc/70/08/16/562700816.db2.gz	ROFGUUIGELBBOO-SDZVROEXSA-N	2	2	667.880	4.255	1	30		KIEFLP
Cc1[nH+]cc(C#Cc2cc(C(=O)Nc3ccc(CN4CC[NH+](C)CC4)c(C(F)(F)F)c3)ccc2C)n1C	ZINC000071294307	562716892	/nfs/dbraw/zinc/71/68/92/562716892.db2.gz	QXEFSNYWAXGMIB-UHFFFAOYSA-N	2	2	509.576	4.455	1	30		KIEFLP
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1cccs1)[NH+]1CCCCC1	ZINC000073160390	562734037	/nfs/dbraw/zinc/73/40/37/562734037.db2.gz	VZNXMVGDWIFGPG-PDGMAZNTSA-O	2	2	500.660	4.379	1	30		KIEFLP
Cn1c(-c2ccc(CN=Nc3n[nH]c(=S)n3N=NCc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)c[n+]2ccccc12	ZINC000073257356	562737013	/nfs/dbraw/zinc/73/70/13/562737013.db2.gz	IIKFSEKQEDJFFT-ZXHXELASSA-O	2	2	599.728	4.079	1	30		KIEFLP
CC[NH+]1CCN(Cn2nc([C@@H](C)c3ccc(CC(C)C)cc3)n(N=CC3C(=O)[O+]=NN3c3ccccc3)c2=S)CC1	ZINC000084671416	562748537	/nfs/dbraw/zinc/74/85/37/562748537.db2.gz	CVFUXXWNMGLNNM-QHCPKHFHSA-O	2	2	575.763	4.212	1	30		KIEFLP
CC[NH+]1CCN(Cn2nc([C@H](C)c3ccc(CC(C)C)cc3)n(N=CC3C(=O)[O+]=NN3c3ccccc3)c2=S)CC1	ZINC000084671417	562748565	/nfs/dbraw/zinc/74/85/65/562748565.db2.gz	CVFUXXWNMGLNNM-HSZRJFAPSA-O	2	2	575.763	4.212	1	30		KIEFLP
C[NH2+]C[C@@H]1CC[C@]2(O[C@@H]2CCc2cc(N)[nH+]c(-c3ccnc(N)c3)c2)C(=O)O[C@@H]2[C@H](C1)c1c(cc3oc(C)cc(O)c-3c1=O)OC2(C)C	ZINC000085593915	565150016	/nfs/dbraw/zinc/15/00/16/565150016.db2.gz	FRQQVEKQLLELMC-CFQXAHIQSA-N	2	2	655.752	4.385	1	30	biogenic,in-vitro	KIEFLP
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccccc2)C[C@@H](C)C2=[NH+]CCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C	ZINC000095543028	562757048	/nfs/dbraw/zinc/75/70/48/562757048.db2.gz	PHTUWOFTASUVSY-GYFDLHCKSA-N	2	2	737.935	4.498	1	30		KIEFLP
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCn1cc[nH+]c1	ZINC000095548984	562759679	/nfs/dbraw/zinc/75/96/79/562759679.db2.gz	PDXKCCVVMQHIJJ-FSEITFBQSA-N	2	2	756.949	4.237	1	30		KIEFLP
NC(=NC(=O)CCCCCCCCCCCCCCC(=O)N=C(N)NCCCc1c[nH]c[nH+]1)NCCCc1c[nH]c[nH+]1	ZINC000095555738	562761589	/nfs/dbraw/zinc/76/15/89/562761589.db2.gz	HBDHANBWOOALDQ-UHFFFAOYSA-N	2	2	584.814	4.021	1	30		KIEFLP
Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1c[nH+]c2ccccn12	ZINC000095583241	562772861	/nfs/dbraw/zinc/77/28/61/562772861.db2.gz	NYKXOFIGGDPRIF-UHFFFAOYSA-N	2	2	561.608	4.424	1	30		KIEFLP
NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NCC[NH+]5CCOCC5)c4)c3)nn2CCC[NH+]2CCSCC2)C1	ZINC000095595759	562776795	/nfs/dbraw/zinc/77/67/95/562776795.db2.gz	PKLVMMQQVRPJQX-UHFFFAOYSA-N	2	2	710.732	4.194	1	30		KIEFLP
C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1	ZINC000095794649	562789145	/nfs/dbraw/zinc/78/91/45/562789145.db2.gz	UDEBIIHWNJZAPK-UQJFHEKJSA-N	2	2	627.855	4.321	1	30		KIEFLP
C[NH+](C)CC#Cc1cccc(-c2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1	ZINC000095794650	562789124	/nfs/dbraw/zinc/78/91/24/562789124.db2.gz	UDEBIIHWNJZAPK-BMVVTHKVSA-N	2	2	627.855	4.321	1	30		KIEFLP
C[NH+](C)CC(C)(C)COc1cc[nH+]c2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21	ZINC000096176209	562792170	/nfs/dbraw/zinc/79/21/70/562792170.db2.gz	WMCIRITWZPAKEP-UHFFFAOYSA-N	2	2	558.629	4.471	1	30		KIEFLP
C[C@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3[nH+]ccc(OCCC[NH+](C)C)c3c2)c1=O	ZINC000096176230	562792279	/nfs/dbraw/zinc/79/22/79/562792279.db2.gz	BWRVOGBJZDIKDC-OAQYLSRUSA-N	2	2	544.602	4.396	1	30		KIEFLP
CC[NH+](CC)CCCOc1cc[nH+]c2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21	ZINC000096176244	562792222	/nfs/dbraw/zinc/79/22/22/562792222.db2.gz	DNRJVBUQQFMQFF-UHFFFAOYSA-N	2	2	559.617	4.010	1	30		KIEFLP
[NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H]([NH3+])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000096926983	562802482	/nfs/dbraw/zinc/80/24/82/562802482.db2.gz	IQMBMFPPZPOSBD-CLLHQPRTSA-N	2	2	668.798	4.345	1	30		KIEFLP
[NH3+][C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H]([NH3+])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000096926984	562802524	/nfs/dbraw/zinc/80/25/24/562802524.db2.gz	IQMBMFPPZPOSBD-ZYADHFCISA-N	2	2	668.798	4.345	1	30		KIEFLP
COc1cc2c(cc1OCCC[NH+]1CCCCC1)ncnc2N1CCN(C(=S)Nc2cc[nH+]cc2)CC1	ZINC000100057633	562806467	/nfs/dbraw/zinc/80/64/67/562806467.db2.gz	QLHXHYVKFSCNHC-UHFFFAOYSA-N	2	2	521.691	4.028	1	30		KIEFLP
COC(=O)c1ccc(C[N@H+]2CCc3c(C#N)c(NC(=O)c4cc(OCC[NH3+])ccc4Cl)sc3C2)cc1	ZINC000103264024	562821912	/nfs/dbraw/zinc/82/19/12/562821912.db2.gz	QDEAPNHQTJFXMN-UHFFFAOYSA-N	2	2	525.030	4.208	1	30		KIEFLP
COC(=O)c1ccc(C[N@@H+]2CCc3c(C#N)c(NC(=O)c4cc(OCC[NH3+])ccc4Cl)sc3C2)cc1	ZINC000103264024	562821911	/nfs/dbraw/zinc/82/19/11/562821911.db2.gz	QDEAPNHQTJFXMN-UHFFFAOYSA-N	2	2	525.030	4.208	1	30		KIEFLP
C[C@@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3[nH+]ccc(OCCC[NH+](C)C)c3c2)c1=O	ZINC000144977068	562836732	/nfs/dbraw/zinc/83/67/32/562836732.db2.gz	BWRVOGBJZDIKDC-NRFANRHFSA-N	2	2	544.602	4.396	1	30		KIEFLP
CCc1ncnc(-c2ccc(C(=O)NC3CC([NH+]4CCC([NH+]5CCCC5)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1	ZINC000148518350	562841479	/nfs/dbraw/zinc/84/14/79/562841479.db2.gz	HBXOBFYWANCBAL-UHFFFAOYSA-N	2	2	567.713	4.043	1	30		KIEFLP
CNC(=O)C(C)(C)/N=C/[C@@H](C=[NH2+])c1ccn2c(c1)[nH+]cc2-c1cccc(NC(=O)NCC(F)(F)F)c1	ZINC000169704619	562869090	/nfs/dbraw/zinc/86/90/90/562869090.db2.gz	PFOPEHMNVZBJHK-QGLFGFOGSA-N	2	2	501.513	4.014	1	30		KIEFLP
CNC(=O)C(C)(C)/N=C/[C@H](C=[NH2+])c1ccn2c(c1)[nH+]cc2-c1cccc(NC(=O)NCC(F)(F)F)c1	ZINC000169704620	562869093	/nfs/dbraw/zinc/86/90/93/562869093.db2.gz	PFOPEHMNVZBJHK-UNJWYZOESA-N	2	2	501.513	4.014	1	30		KIEFLP
CN(C)C(=O)C(C)(C)/N=C/[C@@H](C=[NH2+])c1ccn2c(c1)[nH+]cc2-c1cccc(NC(=O)NCC(F)(F)F)c1	ZINC000169704621	562869067	/nfs/dbraw/zinc/86/90/67/562869067.db2.gz	UCEBVYASTURHJB-JISPUNGBSA-N	2	2	515.540	4.356	1	30		KIEFLP
CN(C)C(=O)C(C)(C)/N=C/[C@H](C=[NH2+])c1ccn2c(c1)[nH+]cc2-c1cccc(NC(=O)NCC(F)(F)F)c1	ZINC000169704622	562869087	/nfs/dbraw/zinc/86/90/87/562869087.db2.gz	UCEBVYASTURHJB-IBWQCNFBSA-N	2	2	515.540	4.356	1	30		KIEFLP
COc1cc(/C=C/C(=O)/C=C/c2ccc(OCCC[NH+]3CCOCC3)c(OC)c2)ccc1OCCC[NH+]1CCOCC1	ZINC000653761890	562911355	/nfs/dbraw/zinc/91/13/55/562911355.db2.gz	GGZHALCGOJLZJJ-NXZHAISVSA-N	2	2	580.722	4.202	1	30		KIEFLP
C[C@@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(Oc3cc[nH+]cc3)cc2)C1=O	ZINC000653846339	562915220	/nfs/dbraw/zinc/91/52/20/562915220.db2.gz	YZQLWMPKABRHMP-UNMCSNQZSA-N	2	2	580.649	4.041	1	30		KIEFLP
C[C@H](c1nc2ccc(C(=O)N[C@H](C#N)CCCC[NH3+])cc2n1C)N1C(=O)CN(c2ccc(Oc3cc[nH+]cc3)cc2)C1=O	ZINC000653846655	562915272	/nfs/dbraw/zinc/91/52/72/562915272.db2.gz	YZQLWMPKABRHMP-IRLDBZIGSA-N	2	2	580.649	4.041	1	30		KIEFLP